1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 347826
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)Cc2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccccn1
• InChI: InChI=1S/C17H25N3O/c1-2-9-19-11-14-6-7-16(19)13-20(12-14)17(21)10-15-5-3-4-8-18-15/h3-5,8,14,16H,2,6-7,9-13H2,1H3/t14-,16-/m1/s1
• InChIKey: HZJPYCWWOFIFJT-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-2-yl)ethanone
• 别名: (1R*,5R*)-6-propyl-3-(pyridin-2-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5298012
• LogD (pH = 7.4): 0.057019714
• Log P: 1.7161176
• 摩尔折射率: 83.5964 cm^3
• 极化性: 32.80473 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4